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dockonsurf / modules @ de04dab9

Nom Taille
ASANN.py 41,34 ko
__init__.py 0 octet
calculation.py 15,12 ko
clustering.py 8,6 ko
config_arg.py 449 octet
config_log.py 1,08 ko
dos_input.py 41,33 ko
formats.py 10,51 ko
isolated.py 7,67 ko
refinement.py 3,76 ko
screening.py 49,7 ko
utilities.py 3,17 ko
xyz2mol.py 21,02 ko

Dernières révisions

# Date Auteur Commentaire
de04dab9 08/12/2020 18:55 Carles Martí

Print the relative energy, of the structures obtained at the refinement step, respect the most stable one.
9d16604c 08/12/2020 17:07 Carles Martí

Added TODO
d47a063f 04/12/2020 20:49 Carles Martí

Make a multidimensional numpy array instead of a list of numpy arrays.
8d2efb97 04/12/2020 20:48 Carles Martí

Add conformer info to the slab-molecule structure to allow traceability.
77f8c47b 04/12/2020 20:47 Carles Martí

Print a warning message if it's not possible to detect normal vector.
1d8c374e 04/12/2020 20:36 Carles Martí

Simplified the reading of coordinates and energies and the selection of conformers.
1f778710 04/12/2020 14:07 Carles Martí

Moved import statements from module to run_isolated function.
f07523a6 04/12/2020 14:06 Carles Martí

Implemented function to check if a file is binary.
f2f23abc 04/12/2020 14:06 Carles Martí

Changed docstring and variable names in check_finished_calcs to improvea readability.
082685ad 04/12/2020 11:13 Carles Martí

Print the most stable conformer at the isolated stage.

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